2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine

C19H14FNS2 — CID 4120623

IUPAC2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
SMILESFc1ccccc1C1C=C(c2cccs2)Nc2ccccc2S1
InChIInChI=1S/C19H14FNS2/c20-14-7-2-1-6-13(14)19-12-16(17-10-5-11-22-17)21-15-8-3-4-9-18(15)23-19/h1-12,19,21H
InChIKeyMWJPFKNLUXZSEN-UHFFFAOYSA-N
MW339.46 g/mol
LogP6.19
Rot. Bonds2

About 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine

2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine (PubChem CID 4120623) has the molecular formula C19H14FNS2 and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
PubChem CID4120623
Molecular FormulaC19H14FNS2
Molecular Weight339.46 g/mol
Exact Mass339.06
IUPAC Name2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
SMILESFc1ccccc1C1C=C(c2cccs2)Nc2ccccc2S1
InChIInChI=1S/C19H14FNS2/c20-14-7-2-1-6-13(14)19-12-16(17-10-5-11-22-17)21-15-8-3-4-9-18(15)23-19/h1-12,19,21H
InChIKeyMWJPFKNLUXZSEN-UHFFFAOYSA-N
XLogP6.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 4120488
3-(2-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-1,3-dihydropyrazole
CID 4548683
2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 24894293
(4R)-4-(2-fluorophenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 92700914
(7R)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708920
2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine
CID 25146455
(4S)-2-oxo-N-(2-thiophen-2-ylphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 92815911
(7S)-5-thiophen-2-yl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135837033
(3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 832964
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
2-methyl-4H-1,4-benzothiazine-3-thione
CID 84614586
3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 54725636

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine (CID 4120623) is 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine is Fc1ccccc1C1C=C(c2cccs2)Nc2ccccc2S1.
What is the InChIKey of 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The InChIKey is MWJPFKNLUXZSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNS2/c20-14-7-2-1-6-13(14)19-12-16(17-10-5-11-22-17)21-15-8-3-4-9-18(15)23-19/h1-12,19,21H.
What are the key properties of 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine has a molecular weight of 339.46 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 4120623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).